NP-MRD: Showing NP-Card for 2alpha,3beta,19alpha,23-tetrahydroxy-11-oxo-olean-12-en-28-oic acid 28-O-+ (NP0030131)

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Record Information

Version

2.0

Created at

2021-06-19 21:34:13 UTC

Updated at

2021-06-29 23:57:55 UTC

NP-MRD ID

NP0030131

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2alpha,3beta,19alpha,23-tetrahydroxy-11-oxo-olean-12-en-28-oic acid 28-O-+

Provided By

JEOL Database JEOL Logo

Description

2Alpha,3beta,19alpha,23-Tetrahydroxy-11-oxooleana-12-ene-28-oic acid beta-D-glucopyranosyl ester belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 2alpha,3beta,19alpha,23-tetrahydroxy-11-oxo-olean-12-en-28-oic acid 28-O-+ is found in Pteleopsis suberosa. 2alpha,3beta,19alpha,23-tetrahydroxy-11-oxo-olean-12-en-28-oic acid 28-O-+ was first documented in 2006 (De Leo, M., et al.). Based on a literature review a small amount of articles have been published on 2alpha,3beta,19alpha,23-Tetrahydroxy-11-oxooleana-12-ene-28-oic acid beta-D-glucopyranosyl ester.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123343D          

104109  0  0  0  0            999 V2000
   -2.9378    6.2026   -1.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    4.9388   -2.1612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7182    5.4052   -2.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    4.2190   -3.3643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7274    3.0909   -2.9259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9557    1.9396   -2.2093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5071    0.9557   -3.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606    0.5089   -4.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985    0.6100   -3.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779   -0.4479   -4.0871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1848   -1.7018   -3.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7773   -2.8175   -4.3523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3486   -4.0828   -3.7039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7710   -3.9746   -3.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -2.8795   -4.4505 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1725   -3.9356   -5.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855   -1.5490   -4.9856 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7587   -0.3786   -4.1574 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2147    0.8452   -4.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1237    0.6000    0.4534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8142    1.3751    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7795    0.8885    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0681   -0.0679    1.9110 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7514   -1.1001    2.8051 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1307   -3.7899   -5.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
   -2.9378    6.2026   -1.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192123343D          

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   -0.9140    2.6025   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0030131

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@@]23C([H])([H])C([H])([H])[C@@]4(C(=C([H])C(=O)[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]45C([H])([H])[H])[C@]2([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O12/c1-31(2)9-11-36(30(46)48-29-25(43)24(42)23(41)20(15-37)47-29)12-10-34(5)17(22(36)28(31)45)13-18(39)26-32(3)14-19(40)27(44)33(4,16-38)21(32)7-8-35(26,34)6/h13,19-29,37-38,40-45H,7-12,14-16H2,1-6H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+,28+,29+,32+,33+,34-,35-,36+/m1/s1

> <INCHI_KEY>
LCYIGVMWOPETLA-SANISUKTSA-N

> <FORMULA>
C36H56O12

> <MOLECULAR_WEIGHT>
680.832

> <EXACT_MASS>
680.377177243

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
72.13612078691133

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4aR,6aS,6bR,8aR,9R,10R,11R,12aS,12bR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.25472784233333196

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.036925053970528

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.174580134178587

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981093680175877

> <JCHEM_POLAR_SURFACE_AREA>
214.43999999999997

> <JCHEM_REFRACTIVITY>
171.27440000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4aR,6aS,6bR,8aR,9R,10R,11R,12aS,12bR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
   -2.9378    6.2026   -1.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    4.9388   -2.1612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7182    5.4052   -2.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    4.2190   -3.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274    3.0909   -2.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557    1.9396   -2.2093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5071    0.9557   -3.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606    0.5089   -4.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985    0.6100   -3.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779   -0.4479   -4.0871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1848   -1.7018   -3.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7773   -2.8175   -4.3523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3486   -4.0828   -3.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710   -3.9746   -3.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -2.8795   -4.4505 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1725   -3.9356   -5.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1237    0.6000    0.4534 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7795    0.8885    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    1.0560    1.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7514   -1.1001    2.8051 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.8117   -2.8312    6.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8723   -3.5351    5.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0908   -1.6316    1.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297   -0.6477    1.0169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6560   -1.4725   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535    2.5126   -1.3908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9983    3.9815   -0.9298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1790    4.0349   -0.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1890   -3.0721   -3.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307   -3.7899   -5.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173   -1.4270   -6.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022   -0.6633   -5.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -0.4124   -3.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559    1.5693   -4.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    1.8493   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7163    0.6871   -1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1008    1.8764    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7598    2.4000   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4758   -4.0238    6.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4200   -2.9761    6.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0053   -3.2729    3.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  6
 43 44  1  0
 44 45  1  6
 29 44  1  0
  6  7  1  6
 33 32  1  0
 29 27  1  0
  7  8  2  0
 44 23  1  0
 46  6  1  0
 13 14  1  0
 17 19  1  0
 19 10  1  0
 10 11  1  0
 11 12  1  0
 46 47  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2 47  1  0
  7  9  1  0
 12 15  1  0
  2  1  1  1
 15 17  1  0
  2  3  1  0
 46102  1  6
 39 40  1  0
 10  9  1  0
 29 78  1  1
 19 20  1  0
 33 34  1  0
 27 28  2  0
 25 26  2  0
 47 48  1  0
 17 18  1  0
 15 16  1  0
 12 13  1  0
 18 67  1  0
 17 66  1  6
 16 65  1  0
 15 64  1  1
 10 59  1  6
 19 68  1  1
 20 69  1  0
 13 61  1  0
 13 62  1  0
 12 60  1  6
 14 63  1  0
 33 84  1  6
 35 86  1  1
 32 82  1  0
 32 83  1  0
 41 94  1  1
 42 95  1  0
 42 96  1  0
 43 97  1  0
 43 98  1  0
 26 77  1  0
 22 72  1  0
 22 73  1  0
 21 70  1  0
 21 71  1  0
 36 87  1  0
 24 74  1  0
 24 75  1  0
 24 76  1  0
 39 91  1  0
 39 92  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
  5 57  1  0
  5 58  1  0
  4 55  1  0
  4 56  1  0
 47103  1  1
  1 49  1  0
  1 50  1  0
  1 51  1  0
  3 52  1  0
  3 53  1  0
  3 54  1  0
 40 93  1  0
 34 85  1  0
 48104  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.938   6.203  -1.810  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.125   4.939  -2.161  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.718   5.405  -2.598  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.794   4.219  -3.364  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.727   3.091  -2.926  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.956   1.940  -2.209  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.507   0.956  -3.316  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.261   0.509  -4.173  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.198   0.610  -3.212  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.778  -0.448  -4.087  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.185  -1.702  -3.537  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.777  -2.817  -4.352  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.349  -4.083  -3.704  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.771  -3.975  -3.608  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.751  -2.880  -4.450  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.173  -3.936  -5.313  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.286  -1.549  -4.986  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.721  -1.577  -4.951  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.759  -0.379  -4.157  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.215   0.845  -4.755  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.944   1.167  -1.311  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.250   0.082  -0.487  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.124   0.600   0.453  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.814   1.375   1.615  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.210   1.606  -0.271  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.101   1.705   0.027  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.780   0.889   1.064  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.988   1.056   1.204  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.068  -0.068   1.911  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.751  -1.100   2.805  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.735  -1.939   1.954  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.574  -0.306   3.871  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.184  -1.173   4.971  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.810  -0.314   5.934  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.136  -2.037   5.686  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.812  -2.831   6.677  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.278  -2.914   4.729  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.087  -4.112   4.189  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.872  -3.535   5.582  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.806  -2.545   5.997  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.297  -1.975   3.596  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.284  -2.669   2.639  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.091  -1.632   1.855  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.230  -0.648   1.017  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.656  -1.472  -0.180  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.754   2.513  -1.391  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.998   3.982  -0.930  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.179   4.035  -0.134  0.00  0.00           O+0
HETATM   49  H   UNK     0      -3.983   5.963  -1.588  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.940   6.916  -2.642  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.513   6.715  -0.939  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.221   5.960  -1.795  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.073   4.562  -2.865  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.775   6.065  -3.471  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.032   3.795  -4.031  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.354   4.937  -3.976  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.266   2.720  -3.806  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.502   3.508  -2.270  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.203  -0.300  -5.089  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.234  -2.706  -5.345  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.966  -4.209  -2.686  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.113  -4.979  -4.285  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.950  -3.067  -3.295  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.189  -3.072  -3.463  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.131  -3.790  -5.453  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.017  -1.427  -6.043  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.002  -0.663  -5.162  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.193  -0.412  -3.150  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.856   1.569  -4.209  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.486   1.849  -0.648  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.716   0.687  -1.927  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.871  -0.656  -1.196  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.014  -0.439   0.103  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.449   0.731   2.227  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.101   1.876   2.276  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.482   2.157   1.251  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.760   2.400  -0.484  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.539   0.590   2.652  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.320  -2.902   1.651  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.044  -1.424   1.040  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.666  -2.160   2.483  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.386   0.262   3.405  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.935   0.452   4.346  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.989  -1.801   4.578  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.849  -0.820   6.769  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.481  -1.366   6.256  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.537  -3.312   6.240  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.055  -3.821   3.780  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.536  -4.651   3.412  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.298  -4.838   4.984  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.476  -4.024   6.479  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.419  -4.298   5.018  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.420  -2.976   6.616  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.906  -1.236   4.142  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.005  -3.273   3.197  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.778  -3.360   1.959  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.694  -1.092   2.590  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.804  -2.160   1.210  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.445  -1.997  -0.726  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.021  -2.263   0.135  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.111  -0.858  -0.899  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.914   2.603  -2.096  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.172   4.314  -0.289  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.141   4.845   0.404  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    4   47    1    3                                             
CONECT    3    2   52   53   54                                             
CONECT    4    5    2   55   56                                             
CONECT    5    6    4   57   58                                             
CONECT    6   21    7   46    5                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10   19   11    9   59                                             
CONECT   11   10   12                                                       
CONECT   12   11   15   13   60                                             
CONECT   13   14   12   61   62                                             
CONECT   14   13   63                                                       
CONECT   15   12   17   16   64                                             
CONECT   16   15   65                                                       
CONECT   17   19   15   18   66                                             
CONECT   18   17   67                                                       
CONECT   19   17   10   20   68                                             
CONECT   20   19   69                                                       
CONECT   21   22    6   70   71                                             
CONECT   22   23   21   72   73                                             
CONECT   23   25   22   24   44                                             
CONECT   24   23   74   75   76                                             
CONECT   25   23   46   26                                                  
CONECT   26   27   25   77                                                  
CONECT   27   26   29   28                                                  
CONECT   28   27                                                            
CONECT   29   30   44   27   78                                             
CONECT   30   32   41   29   31                                             
CONECT   31   30   79   80   81                                             
CONECT   32   30   33   82   83                                             
CONECT   33   35   32   34   84                                             
CONECT   34   33   85                                                       
CONECT   35   37   36   33   86                                             
CONECT   36   35   87                                                       
CONECT   37   35   41   39   38                                             
CONECT   38   37   88   89   90                                             
CONECT   39   37   40   91   92                                             
CONECT   40   39   93                                                       
CONECT   41   37   30   42   94                                             
CONECT   42   41   43   95   96                                             
CONECT   43   42   44   97   98                                             
CONECT   44   43   45   29   23                                             
CONECT   45   44   99  100  101                                             
CONECT   46   25    6   47  102                                             
CONECT   47   46    2   48  103                                             
CONECT   48   47  104                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    5                                                            
CONECT   59   10                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   22                                                            
CONECT   74   24                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   26                                                            
CONECT   78   29                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   34                                                            
CONECT   86   35                                                            
CONECT   87   36                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   42                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
CONECT   98   43                                                            
CONECT   99   45                                                            
CONECT  100   45                                                            
CONECT  101   45                                                            
CONECT  102   46                                                            
CONECT  103   47                                                            
CONECT  104   48                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  218    0
END

RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
   -2.9378    6.2026   -1.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    4.9388   -2.1612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7182    5.4052   -2.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    4.2190   -3.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274    3.0909   -2.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557    1.9396   -2.2093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5071    0.9557   -3.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606    0.5089   -4.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985    0.6100   -3.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779   -0.4479   -4.0871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1848   -1.7018   -3.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7773   -2.8175   -4.3523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3486   -4.0828   -3.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710   -3.9746   -3.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -2.8795   -4.4505 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1725   -3.9356   -5.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855   -1.5490   -4.9856 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7211   -1.5768   -4.9510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587   -0.3786   -4.1574 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2147    0.8452   -4.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437    1.1671   -1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497    0.0822   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237    0.6000    0.4534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8142    1.3751    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    1.6057   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006    1.7047    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    0.8885    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    1.0560    1.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681   -0.0679    1.9110 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7514   -1.1001    2.8051 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7353   -1.9393    1.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737   -0.3062    3.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835   -1.1730    4.9711 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8098   -0.3144    5.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -2.0370    5.6857 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8117   -2.8312    6.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783   -2.9136    4.7292 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0866   -4.1120    4.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0546   -3.8207    3.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356   -4.6514    3.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -4.8375    4.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
2a,3b,19a,23-Tetrahydroxy-11-oxooleana-12-ene-28-Oate b-D-glucopyranosyl ester	Generator
2a,3b,19a,23-Tetrahydroxy-11-oxooleana-12-ene-28-Oic acid b-D-glucopyranosyl ester	Generator
2alpha,3beta,19alpha,23-Tetrahydroxy-11-oxooleana-12-ene-28-Oate beta-D-glucopyranosyl ester	Generator
2Α,3β,19α,23-tetrahydroxy-11-oxooleana-12-ene-28-Oate β-D-glucopyranosyl ester	Generator
2Α,3β,19α,23-tetrahydroxy-11-oxooleana-12-ene-28-Oic acid β-D-glucopyranosyl ester	Generator

Chemical Formula

C₃₆H₅₆O₁₂

Average Mass

680.8320 Da

Monoisotopic Mass

680.37718 Da

IUPAC Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4aR,6aS,6bR,8aR,9R,10R,11R,12aS,12bR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4aR,6aS,6bR,8aR,9R,10R,11R,12aS,12bR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@@]23C([H])([H])C([H])([H])[C@@]4(C(=C([H])C(=O)[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]45C([H])([H])[H])[C@]2([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C36H56O12/c1-31(2)9-11-36(30(46)48-29-25(43)24(42)23(41)20(15-37)47-29)12-10-34(5)17(22(36)28(31)45)13-18(39)26-32(3)14-19(40)27(44)33(4,16-38)21(32)7-8-35(26,34)6/h13,19-29,37-38,40-45H,7-12,14-16H2,1-6H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+,28+,29+,32+,33+,34-,35-,36+/m1/s1

InChI Key

LCYIGVMWOPETLA-SANISUKTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pteleopsis suberosa	JEOL database	De Leo, M., et al, Phytochemistry 67, 2623 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
12-hydroxysteroid
Hydroxysteroid
12-beta-hydroxysteroid
Steroid
Hexose monosaccharide
Cyclohexenone
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Polyol
Acetal
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.82	ALOGPS
logP	0.25	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	214.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	171.27 m³·mol⁻¹	ChemAxon
Polarizability	72.14 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13088070

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15946220

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

De Leo, M., et al. (2006). De Leo, M., et al, Phytochemistry 67, 2623 (2006). Phytochem..

Showing NP-Card for 2alpha,3beta,19alpha,23-tetrahydroxy-11-oxo-olean-12-en-28-oic acid 28-O-+ (NP0030131)

MOL for NP0030131 (2alpha,3beta,19alpha,23-tetrahydroxy-11-oxo-olean-12-en-28-oic acid 28-O-+)

3D MOL for NP0030131 (2alpha,3beta,19alpha,23-tetrahydroxy-11-oxo-olean-12-en-28-oic acid 28-O-+)

3D SDF for NP0030131 (2alpha,3beta,19alpha,23-tetrahydroxy-11-oxo-olean-12-en-28-oic acid 28-O-+)

3D-SDF for NP0030131 (2alpha,3beta,19alpha,23-tetrahydroxy-11-oxo-olean-12-en-28-oic acid 28-O-+)

PDB for NP0030131 (2alpha,3beta,19alpha,23-tetrahydroxy-11-oxo-olean-12-en-28-oic acid 28-O-+)

3D PDB for NP0030131 (2alpha,3beta,19alpha,23-tetrahydroxy-11-oxo-olean-12-en-28-oic acid 28-O-+)

SMILES for NP0030131 (2alpha,3beta,19alpha,23-tetrahydroxy-11-oxo-olean-12-en-28-oic acid 28-O-+)

INCHI for NP0030131 (2alpha,3beta,19alpha,23-tetrahydroxy-11-oxo-olean-12-en-28-oic acid 28-O-+)

Structure for NP0030131 (2alpha,3beta,19alpha,23-tetrahydroxy-11-oxo-olean-12-en-28-oic acid 28-O-+)

3D Structure for NP0030131 (2alpha,3beta,19alpha,23-tetrahydroxy-11-oxo-olean-12-en-28-oic acid 28-O-+)